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Na2Np(SeO5)2

Alexandria ALEX

Alex-ID: agm011243797 · Space group: P-1 (#2)

Basic Information

Formula
Na2Np(SeO5)2
Alex-ID
agm011243797
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
260.28
ų
Cell a
5.2441
Å
Cell b
5.8442
Å
Cell c
9.4470
Å
α angle
108.11
°
β angle
99.49
°
γ angle
102.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Np(SeO5)2
Na
2.00 · 13.3%
Np
1.00 · 6.7%
Se
2.00 · 13.3%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9899
eV/atom
Corrected total energy
-101.9900
eV
Raw total energy
-94.9671
eV

Electronic Structure

Indirect band gap
0.3415
eV
Direct band gap
0.3415
eV
DOS at Fermi level
1.9668
Total magnetisation
1.0004
μB

Additional Information

Prototype ID

AB2C2D10_137_spg2

Decomposition

Na2Np(SeO5)2

Computed at

2024-12-22 15:09:04

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011243797).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011243797
data_agm011243797
_cell_length_a     5.24409
_cell_length_b     5.84420
_cell_length_c     9.44701
_cell_angle_alpha  108.11094
_cell_angle_beta   99.49017
_cell_angle_gamma  102.39065
_cell_volume       260.27588
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.72134 0.25800 0.17716 1.00000
  Na2 Na 0.27866 0.74200 0.82284 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.63419 0.30028 0.78957 1.00000
  Se2 Se 0.36580 0.69972 0.21043 1.00000
  O1 O 0.11130 0.78773 0.58196 1.00000
  O2 O 0.53079 0.18380 0.91539 1.00000
  O3 O 0.64346 0.67548 0.32496 1.00000
  O4 O 0.88870 0.21227 0.41804 1.00000
  O5 O 0.85225 0.57926 0.85941 1.00000
  O6 O 0.75400 0.08200 0.67556 1.00000
  O7 O 0.46921 0.81620 0.08461 1.00000
  O8 O 0.14775 0.42074 0.14059 1.00000
  O9 O 0.24600 0.91800 0.32444 1.00000
  O10 O 0.35654 0.32452 0.67504 1.00000
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